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Volumn 20, Issue 3, 2008, Pages 1761-1765

Hydrogen bonding selectivity in molecular assembly: A novel 2:1 molecular complex of caffeine and 4-hydroxybenzoic acid via C-H⋯O/O-H⋯O/O- H⋯N hydrogen bond coupling

Author keywords

4 Hydroxybenzoic acid; Caffeine; Hydrogen bonds; Molecular recognition

Indexed keywords


EID: 53949086746     PISSN: 09707077     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article
Times cited : (7)

References (15)
  • 3
    • 53949114710 scopus 로고    scopus 로고
    • S.P. Goswami, A.K. Mahapatra and R. Mukherjee, JCS Perkin Trans I, 2717 (2001);
    • (b) S.P. Goswami, A.K. Mahapatra and R. Mukherjee, JCS Perkin Trans I, 2717 (2001);
  • 7
    • 84967750175 scopus 로고
    • Phytochemistry, 12, 117 (1973).
    • (1973) Phytochemistry , vol.12 , pp. 117
  • 13
    • 85115450417 scopus 로고    scopus 로고
    • 3) of the 2:1 co-crystal: δ 9.21 (phenolic -OH), 7.84 (d, 2H, J = 8 Hz ortho to -COOH), 7.48 (s, 1H, caffeine),
    • 3) of the 2:1 co-crystal: δ 9.21 (phenolic -OH), 7.84 (d, 2H, J = 8 Hz ortho to -COOH), 7.48 (s, 1H, caffeine),
  • 14
    • 85115450504 scopus 로고    scopus 로고
    • 3, caffeine).
    • 3, caffeine).
  • 15
    • 53949084713 scopus 로고    scopus 로고
    • Crystal data for 2:1 complex (C8H10N 4O2:C7H6O3, M, 526.52, monoclinic, space group P21/n, a, 10.225(0)Å, b, 16.766(10)Å, c, 14.959(10)Å, β, 100.45 (10)°, V, 25121.93 (2) Å3, Z, 4, ρcalcd, 1.387 Mg m-3 (293 K, μ (Mo-Kα, 0.105 mm-1, F(000, 1104, λ, 0.71073 Å, Remerge (I, 0.0248, 4394 unique reflection out of 12993 with I > 2σ I, R1, 0.0809, residual electron density, min/max -0.411/1.280 eÅ-3. The data were collected on a SMART CCD area detector diffractometer using graphite monochromated with a detector distance of 4 cm and swing angle of -35°. The collected data were reduced by using the program SAINT [G.N. Sheldrick, SAINT n4 software reference manual, Siemens Analytical X-ray systems, Inc, Madison, Wisconsin, U
    • 2 by using the SHELXTL [G.N. Sheldrick, SAINT v5 software reference manual, Siemens Analytical X-ray systems, Inc., Madison, Wisconsin, USA (1996)] software package.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.